N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

C21H22N4O3 — CID 5336811

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)cc1OC
InChIInChI=1S/C21H22N4O3/c1-13-5-7-15(8-6-13)17-12-18(24-23-17)21(26)25-22-14(2)16-9-10-19(27-3)20(11-16)28-4/h5-12H,1-4H3,(H,23,24)(H,25,26)/b22-14+
InChIKeyJOKASDDODZFYPN-HYARGMPZSA-N
MW378.43 g/mol
LogP3.56
Rot. Bonds6

About N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 5336811) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID5336811
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)cc1OC
InChIInChI=1S/C21H22N4O3/c1-13-5-7-15(8-6-13)17-12-18(24-23-17)21(26)25-22-14(2)16-9-10-19(27-3)20(11-16)28-4/h5-12H,1-4H3,(H,23,24)(H,25,26)/b22-14+
InChIKeyJOKASDDODZFYPN-HYARGMPZSA-N
XLogP3.56
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3413332
3-(3,4-dimethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3944930
3-(3,4-dimethoxyphenyl)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6021427
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6116965
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135625926
3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4102387
3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4296248
3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
CID 5450266
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 3524532
3-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3879162

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide (CID 5336811) is N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)cc1OC.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JOKASDDODZFYPN-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-5-7-15(8-6-13)17-12-18(24-23-17)21(26)25-22-14(2)16-9-10-19(27-3)20(11-16)28-4/h5-12H,1-4H3,(H,23,24)(H,25,26)/b22-14+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5336811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).